(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-[(6-oxo-1-phenyl-3-pyridinyl)methyl]piperazine-2-carboxamide

C28H40N6O5 — CID 126694008

IUPAC(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-[(6-oxo-1-phenyl-3-pyridinyl)methyl]piperazine-2-carboxamide
SMILESCC(C)C(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H]1CNCCN1Cc1ccc(=O)n(-c2ccccc2)c1)[C@H](C)O
InChIInChI=1S/C28H40N6O5/c1-18(2)26(37)22(11-12-29)31-28(39)25(19(3)35)32-27(38)23-15-30-13-14-33(23)16-20-9-10-24(36)34(17-20)21-7-5-4-6-8-21/h4-10,17-19,22-23,25,30,35H,11-16,29H2,1-3H3,(H,31,39)(H,32,38)/t19-,22-,23-,25-/m0/s1
InChIKeyBHPBZQAOVQXWSK-KNKUVARMSA-N
MW540.67 g/mol
LogP-0.46
Rot. Bonds12

About (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-[(6-oxo-1-phenyl-3-pyridinyl)methyl]piperazine-2-carboxamide

(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-[(6-oxo-1-phenyl-3-pyridinyl)methyl]piperazine-2-carboxamide (PubChem CID 126694008) has the molecular formula C28H40N6O5 and a molecular weight of 540.67 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-[(6-oxo-1-phenyl-3-pyridinyl)methyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-[(6-oxo-1-phenyl-3-pyridinyl)methyl]piperazine-2-carboxamide
PubChem CID126694008
Molecular FormulaC28H40N6O5
Molecular Weight540.67 g/mol
Exact Mass540.31
IUPAC Name(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-[(6-oxo-1-phenyl-3-pyridinyl)methyl]piperazine-2-carboxamide
SMILESCC(C)C(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H]1CNCCN1Cc1ccc(=O)n(-c2ccccc2)c1)[C@H](C)O
InChIInChI=1S/C28H40N6O5/c1-18(2)26(37)22(11-12-29)31-28(39)25(19(3)35)32-27(38)23-15-30-13-14-33(23)16-20-9-10-24(36)34(17-20)21-7-5-4-6-8-21/h4-10,17-19,22-23,25,30,35H,11-16,29H2,1-3H3,(H,31,39)(H,32,38)/t19-,22-,23-,25-/m0/s1
InChIKeyBHPBZQAOVQXWSK-KNKUVARMSA-N
XLogP-0.46
TPSA158.79 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 5-0.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-[(6-oxo-1-phenyl-3-pyridinyl)methyl]piperazine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-benzylpiperazine-2-carboxamide
CID 126693545
(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carboxamide
CID 126693551
(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(3-methylbutanoyl)piperazine-2-carboxamide
CID 126694000
(3S)-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]piperidine-3-carboxamide
CID 139469267
(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[(1-phenylpiperazine-2-carbonyl)amino]butanoyl]amino]propanoyl]amino]butanedioic acid
CID 56999943
benzyl (3S)-5-amino-3-[[(2S)-3-hydroxy-2-[(5-hydroxypiperidine-3-carbonyl)amino]butanoyl]amino]-2-oxopentanoate
CID 139469306
(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(3R,4S)-4-phenylpyrrolidin-3-yl]butanamide
CID 147474928
(2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-3-hydroxybutanamide
CID 134219531
(3R)-N-[(2S)-1-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]piperidine-3-carboxamide
CID 122467366
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18490571
(3R,5S)-5-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-N-benzylpiperidine-3,5-dicarboxamide
CID 126693556
(2S)-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]butanamide
CID 157232311

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-[(6-oxo-1-phenyl-3-pyridinyl)methyl]piperazine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-[(6-oxo-1-phenyl-3-pyridinyl)methyl]piperazine-2-carboxamide (CID 126694008) is (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-[(6-oxo-1-phenyl-3-pyridinyl)methyl]piperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-[(6-oxo-1-phenyl-3-pyridinyl)methyl]piperazine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-[(6-oxo-1-phenyl-3-pyridinyl)methyl]piperazine-2-carboxamide is CC(C)C(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H]1CNCCN1Cc1ccc(=O)n(-c2ccccc2)c1)[C@H](C)O.
What is the InChIKey of (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-[(6-oxo-1-phenyl-3-pyridinyl)methyl]piperazine-2-carboxamide?
The InChIKey is BHPBZQAOVQXWSK-KNKUVARMSA-N. The full InChI is InChI=1S/C28H40N6O5/c1-18(2)26(37)22(11-12-29)31-28(39)25(19(3)35)32-27(38)23-15-30-13-14-33(23)16-20-9-10-24(36)34(17-20)21-7-5-4-6-8-21/h4-10,17-19,22-23,25,30,35H,11-16,29H2,1-3H3,(H,31,39)(H,32,38)/t19-,22-,23-,25-/m0/s1.
What are the key properties of (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-[(6-oxo-1-phenyl-3-pyridinyl)methyl]piperazine-2-carboxamide?
(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-[(6-oxo-1-phenyl-3-pyridinyl)methyl]piperazine-2-carboxamide has a molecular weight of 540.67 g/mol, XLogP of -0.46, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-[(6-oxo-1-phenyl-3-pyridinyl)methyl]piperazine-2-carboxamide is sourced from PubChem (CID 126694008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).